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note
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Similar basis set effects on the calculated intermolecular interaction potentials have been observed in the calculations of hydrocarbon molecules.
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54
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85033056849
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note
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The orientation C dimer is not the most stable dimer. Recently reported experiments show that a slipped parallel structure (Cu) is the most stable.20"22 We optimized the geometry of the Cy, structure at the MP2/ 6-31 lG(3d) level. The calculated intermolecular interaction energy of this geometry with the BSSE correction is -1.09 kcal/mol, which is larger than the calculated potential depth of the dimer C at the same level. This calculation shows that the Cu orientation is more stable than the Civ orientation (dimer C). Recently, Eggenberger reported the geometry optimization of the Cy, and Ci., dimers at the MP2/5s4p2d level.27 The calculated intermolecular interaction energies of these dimers with the BSSE correction are -1.00 and -0.92 kcal/mol, respectively. Their interaction energies are slightly smaller than our values.
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